2-methyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 368259
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H17N5S/c1-3-5-19-9-11(8-16-19)7-15-14-13-12(4-6-20-13)17-10(2)18-14/h4,6,8-9H,3,5,7H2,1-2H3,(H,15,17,18)
• InChIKey: OURGAKLXPVUNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(1-propylpyrazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.586151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8100207
• LogD (pH = 7.4): 2.8944933
• Log P: 2.8956852
• 摩尔折射率: 93.6107 cm^3
• 极化性: 31.294024 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.97
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5